tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate

C16H21Cl2FN4O2 — CID 146253258

IUPACtert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate
SMILES[H]/N=C(/c1cc(F)c(Cl)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C16H21Cl2FN4O2/c1-9-8-22(15(24)25-16(2,3)4)5-6-23(9)14(20)10-7-11(19)13(18)21-12(10)17/h7,9,20H,5-6,8H2,1-4H3/b20-14-/t9-/m0/s1
InChIKeyMXVCMCBHSRDRFH-ULUVTIDASA-N
MW391.27 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate (PubChem CID 146253258) has the molecular formula C16H21Cl2FN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate
PubChem CID146253258
Molecular FormulaC16H21Cl2FN4O2
Molecular Weight391.27 g/mol
Exact Mass390.10
IUPAC Nametert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate
SMILES[H]/N=C(/c1cc(F)c(Cl)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C16H21Cl2FN4O2/c1-9-8-22(15(24)25-16(2,3)4)5-6-23(9)14(20)10-7-11(19)13(18)21-12(10)17/h7,9,20H,5-6,8H2,1-4H3/b20-14-/t9-/m0/s1
InChIKeyMXVCMCBHSRDRFH-ULUVTIDASA-N
XLogP3.79
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate (CID 146253258) is tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate is [H]/N=C(/c1cc(F)c(Cl)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is MXVCMCBHSRDRFH-ULUVTIDASA-N. The full InChI is InChI=1S/C16H21Cl2FN4O2/c1-9-8-22(15(24)25-16(2,3)4)5-6-23(9)14(20)10-7-11(19)13(18)21-12(10)17/h7,9,20H,5-6,8H2,1-4H3/b20-14-/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 391.27 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(2,6-dichloro-5-fluoropyridine-3-carboximidoyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146253258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).